ChemSpider 2D Image | n-hydroxy-2-[4-(4-phenoxy-benzenesulfonyl)-tetrahydro-pyran-4-yl]-acetamide | C19H21NO6S

n-hydroxy-2-[4-(4-phenoxy-benzenesulfonyl)-tetrahydro-pyran-4-yl]-acetamide

  • Molecular FormulaC19H21NO6S
  • Average mass391.438 Da
  • Monoisotopic mass391.108948 Da
  • ChemSpider ID4216

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2H-Pyran-4-acetamide, tetrahydro-N-hydroxy-4-[(4-phenoxyphenyl)sulfonyl]- [ACD/Index Name]
n-hydroxy-2-[4-(4-phenoxy-benzenesulfonyl)-tetrahydro-pyran-4-yl]-acetamide
N-Hydroxy-2-{4-[(4-phenoxyphenyl)sulfonyl]tetrahydro-2H-pyran-4-yl}acetamid [German] [ACD/IUPAC Name]
N-Hydroxy-2-{4-[(4-phenoxyphenyl)sulfonyl]tetrahydro-2H-pyran-4-yl}acetamide [ACD/IUPAC Name]
N-Hydroxy-2-{4-[(4-phénoxyphényl)sulfonyl]tétrahydro-2H-pyran-4-yl}acétamide [French] [ACD/IUPAC Name]
193022-38-7 [RN]
N-hydroxy-2-[4-(4-phenoxybenzenesulfonyl)oxan-4-yl]acetamide
N-hydroxy-2-[4-(4-phenoxyphenyl)sulfonyloxan-4-yl]acetamide
N-hydroxy-2-{4-[(4-phenoxybenzene)sulfonyl]oxan-4-yl}acetamide
RS-104966

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.590
Molar Refractivity: 99.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.50
ACD/KOC (pH 5.5): 212.25
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.36
ACD/KOC (pH 7.4): 209.83
Polar Surface Area: 110 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 294.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-016  (Modified Grain method)
    Subcooled liquid VP: 8.14E-014 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  189.9
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10544 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.452E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -18.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2899
   Biowin2 (Non-Linear Model)     :   0.0252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0772  (months      )
   Biowin4 (Primary Survey Model) :   3.2018  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0142
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6721
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.09E-011 Pa (8.14E-014 mm Hg)
  Log Koa (Koawin est  ): 19.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E+005 
       Octanol/air (Koa) model:  1.09E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3913 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6378
      Log Koc:  3.805 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.436 (BCF = 2.731)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.936E+016  hours   (2.89E+015 days)
    Half-Life from Model Lake : 7.567E+017  hours   (3.153E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.04e-006       7.46         1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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